logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


COMGENEX-ZINC04379040

 MMsINC code: MMs01134766
Type: Neutral
Formula: C16H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(CC)C)C(=O)CCCCCC
InChI:   InChI=1/C16H27N3O2S/c1-4-6-7-8-9-15(21)19(13(3)5-2)12-14(20)18-16-17-10-11-22-16/h10-11,13H,4-9,12H2,1-3H3,(H,17,18,20)/t13-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=49.3757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.477 g/mol  logS: -4.25112  SlogP: 3.6791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10851  Sterimol/B1: 3.66867  Sterimol/B2: 3.69005  Sterimol/B3: 6.52054
  Sterimol/B4: 7.49777  Sterimol/L: 15.2909 
 
 Surface and Volume Properties
  Accessible surface: 621.251  Positive charged surface: 443.354  Negative charged surface: 177.897  Volume: 331.375
  Hydrophobic surface: 485.495  Hydrophilic surface: 135.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.